## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
Id |
NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
1 |
|
D |
75 |
21 |
13734 |
◊ |
A |
x,y,z |
1_555 |
80 |
24 |
13303 |
702.5 |
-1.5 |
0.405 |
14 |
0 |
0 |
0.000 |
2 |
|
C |
76 |
21 |
13494 |
◊ |
B |
x,y,z |
1_555 |
76 |
22 |
13652 |
674.8 |
-1.8 |
0.424 |
12 |
0 |
0 |
0.000 |
Average: |
688.6 |
-1.6 |
0.414 |
13 |
0 |
0 |
0.000 |
2 |
3 |
|
A |
75 |
25 |
13303 |
◊ |
A |
-x,y,-z+1 |
2_556 |
75 |
25 |
13303 |
589.6 |
3.9 |
0.832 |
16 |
0 |
0 |
0.000 |
3 |
4 |
|
D |
54 |
16 |
13734 |
◊ |
D |
-x,y,-z |
2_555 |
53 |
16 |
13734 |
471.9 |
8.6 |
0.971 |
10 |
6 |
0 |
0.000 |
4 |
5 |
|
D |
41 |
15 |
13734 |
◊ |
A |
-x,y,-z |
2_555 |
45 |
11 |
13303 |
352.4 |
1.7 |
0.693 |
5 |
4 |
0 |
0.000 |
5 |
6 |
|
B |
27 |
10 |
13652 |
x |
B |
-x+1/2,y-1/2,-z |
4_545 |
33 |
10 |
13652 |
280.2 |
-1.2 |
0.241 |
5 |
0 |
0 |
0.000 |
6 |
7 |
|
D |
29 |
9 |
13734 |
◊ |
B |
x,y,z |
1_555 |
32 |
11 |
13652 |
256.2 |
-0.7 |
0.455 |
6 |
0 |
0 |
0.000 |
8 |
|
C |
24 |
9 |
13494 |
◊ |
A |
x,y,z |
1_555 |
28 |
9 |
13303 |
209.9 |
-1.0 |
0.401 |
0 |
0 |
0 |
0.000 |
Average: |
233.1 |
-0.9 |
0.428 |
3 |
0 |
0 |
0.000 |
7 |
9 |
|
C |
24 |
9 |
13494 |
◊ |
B |
-x+1/2,y-1/2,-z |
4_545 |
27 |
9 |
13652 |
223.1 |
-3.3 |
0.132 |
1 |
0 |
0 |
0.000 |
8 |
10 |
|
C |
23 |
7 |
13494 |
x |
C |
-x+1/2,y-1/2,-z+1 |
4_546 |
15 |
4 |
13494 |
165.8 |
-0.2 |
0.510 |
3 |
0 |
0 |
0.000 |
9 |
11 |
|
[GOL]A:502 |
6 |
1 |
223 |
f |
A |
x,y,z |
1_555 |
30 |
11 |
13303 |
140.3 |
-0.7 |
0.452 |
2 |
0 |
0 |
0.000 |
10 |
12 |
|
D |
16 |
5 |
13734 |
◊ |
A |
x,y,z-1 |
1_554 |
15 |
5 |
13303 |
138.5 |
-0.1 |
0.517 |
3 |
0 |
0 |
0.000 |
11 |
13 |
|
[GOL]B:501 |
6 |
1 |
220 |
f |
B |
x,y,z |
1_555 |
27 |
11 |
13652 |
137.3 |
-0.9 |
0.441 |
2 |
0 |
0 |
0.127 |
12 |
14 |
|
[PEG]C:507 |
7 |
1 |
267 |
f |
C |
x,y,z |
1_555 |
22 |
8 |
13494 |
135.4 |
1.9 |
0.247 |
1 |
0 |
0 |
0.000 |
13 |
15 |
|
[PEG]D:505 |
7 |
1 |
267 |
f |
D |
x,y,z |
1_555 |
18 |
7 |
13734 |
132.4 |
1.5 |
0.211 |
1 |
0 |
0 |
0.000 |
14 |
16 |
|
[PEG]C:506 |
7 |
1 |
260 |
f |
C |
x,y,z |
1_555 |
21 |
9 |
13494 |
132.3 |
3.1 |
0.332 |
1 |
0 |
0 |
0.000 |
15 |
17 |
|
[GOL]C:501 |
6 |
1 |
219 |
f |
C |
x,y,z |
1_555 |
21 |
9 |
13494 |
120.3 |
0.4 |
0.614 |
6 |
0 |
0 |
0.000 |
16 |
18 |
|
[EDO]A:506 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
13303 |
113.9 |
3.2 |
0.428 |
3 |
0 |
0 |
0.000 |
17 |
19 |
|
[ACT]C:513 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
19 |
8 |
13494 |
109.0 |
-0.2 |
0.676 |
2 |
0 |
0 |
0.000 |
18 |
20 |
|
[EDO]D:502 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
19 |
11 |
13734 |
108.3 |
4.0 |
0.612 |
6 |
0 |
0 |
0.000 |
19 |
21 |
|
B |
12 |
4 |
13652 |
f |
[MPD]B:504 |
-x+1/2,y-1/2,-z |
4_545 |
5 |
1 |
281 |
105.2 |
-6.4 |
0.525 |
0 |
0 |
0 |
0.454 |
20 |
22 |
|
[EDO]A:508 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
21 |
6 |
13303 |
104.4 |
1.6 |
0.266 |
2 |
0 |
0 |
0.000 |
21 |
23 |
|
[EDO]C:504 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
20 |
8 |
13494 |
102.2 |
2.6 |
0.418 |
2 |
0 |
0 |
0.000 |
22 |
24 |
|
[EDO]A:517 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
14 |
6 |
13734 |
101.3 |
2.4 |
0.226 |
1 |
0 |
0 |
0.000 |
23 |
25 |
|
[GOL]A:503 |
5 |
1 |
224 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
13303 |
101.0 |
0.8 |
0.636 |
3 |
0 |
0 |
0.000 |
26 |
|
[GOL]D:504 |
6 |
1 |
222 |
f |
D |
x,y,z |
1_555 |
13 |
6 |
13734 |
95.5 |
1.0 |
0.705 |
2 |
0 |
0 |
0.000 |
Average: |
98.3 |
0.9 |
0.670 |
3 |
0 |
0 |
0.000 |
24 |
27 |
|
[EDO]A:509 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
13303 |
99.9 |
2.2 |
0.354 |
1 |
0 |
0 |
0.000 |
25 |
28 |
|
[EDO]B:502 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
13652 |
99.5 |
2.2 |
0.344 |
0 |
0 |
0 |
0.000 |
26 |
29 |
|
[PO4]A:501 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
12 |
7 |
13303 |
97.5 |
-5.7 |
0.781 |
5 |
0 |
0 |
0.000 |
27 |
30 |
|
[MPD]B:504 |
6 |
1 |
281 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
13652 |
97.1 |
-5.3 |
0.746 |
2 |
0 |
0 |
0.000 |
28 |
31 |
|
[EDO]A:507 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
8 |
8 |
13303 |
91.2 |
4.0 |
0.646 |
2 |
0 |
0 |
0.000 |
29 |
32 |
|
[EDO]C:505 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
13494 |
91.1 |
2.6 |
0.264 |
1 |
0 |
0 |
0.000 |
30 |
33 |
|
[EDO]B:503 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
13652 |
91.0 |
2.1 |
0.325 |
1 |
0 |
0 |
0.000 |
31 |
34 |
|
[GOL]D:501 |
5 |
1 |
223 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
13734 |
90.6 |
-0.5 |
0.474 |
1 |
0 |
0 |
0.000 |
32 |
35 |
|
[EDO]D:503 |
4 |
1 |
187 |
◊ |
A |
-x,y,-z |
2_555 |
11 |
4 |
13303 |
89.4 |
2.6 |
0.257 |
1 |
0 |
0 |
0.000 |
33 |
36 |
|
[EDO]A:505 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
15 |
5 |
13303 |
88.8 |
2.2 |
0.327 |
2 |
0 |
0 |
0.000 |
34 |
37 |
|
[GOL]C:502 |
6 |
1 |
220 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
13652 |
87.0 |
-0.8 |
0.368 |
0 |
0 |
0 |
0.000 |
35 |
38 |
|
[EDO]A:504 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
13303 |
85.6 |
2.5 |
0.440 |
4 |
0 |
0 |
0.000 |
36 |
39 |
|
[GOL]C:502 |
6 |
1 |
220 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
13494 |
84.0 |
-0.7 |
0.386 |
3 |
0 |
0 |
0.000 |
37 |
40 |
|
[EDO]B:507 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
18 |
8 |
13494 |
83.0 |
2.0 |
0.360 |
2 |
0 |
0 |
0.000 |
38 |
41 |
|
[EDO]C:503 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
13494 |
78.9 |
2.4 |
0.907 |
3 |
0 |
0 |
0.000 |
39 |
42 |
|
[EDO]A:510 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
13303 |
77.5 |
1.4 |
0.139 |
2 |
0 |
0 |
0.000 |
40 |
43 |
|
[EDO]A:511 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
13303 |
67.2 |
1.7 |
0.702 |
1 |
0 |
0 |
0.000 |
41 |
44 |
|
[EDO]A:512 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
13303 |
66.5 |
1.3 |
0.137 |
1 |
0 |
0 |
0.000 |
42 |
45 |
|
[EDO]B:507 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
13652 |
65.9 |
1.4 |
0.239 |
0 |
0 |
0 |
0.000 |
43 |
46 |
|
[NH4]A:513 |
1 |
1 |
117 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
13303 |
65.2 |
0.7 |
0.652 |
0 |
0 |
0 |
0.000 |
44 |
47 |
|
[EDO]A:510 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
13494 |
64.5 |
1.8 |
0.761 |
0 |
0 |
0 |
0.000 |
45 |
48 |
|
[NH4]B:506 |
1 |
1 |
117 |
f |
B |
x,y,z |
1_555 |
9 |
6 |
13652 |
63.1 |
1.6 |
0.879 |
0 |
0 |
0 |
0.000 |
49 |
|
[NH4]A:515 |
1 |
1 |
117 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
13303 |
62.2 |
1.5 |
0.880 |
0 |
0 |
0 |
0.000 |
Average: |
62.6 |
1.5 |
0.879 |
0 |
0 |
0 |
0.000 |
46 |
50 |
|
[NH4]C:511 |
1 |
1 |
117 |
f |
C |
x,y,z |
1_555 |
17 |
10 |
13494 |
62.6 |
0.9 |
0.700 |
0 |
0 |
0 |
0.000 |
47 |
51 |
|
[NH4]C:509 |
1 |
1 |
117 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
13494 |
62.3 |
1.3 |
0.748 |
0 |
0 |
0 |
0.000 |
52 |
|
[NH4]B:505 |
1 |
1 |
117 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
13652 |
62.1 |
1.3 |
0.744 |
0 |
0 |
0 |
0.000 |
Average: |
62.2 |
1.3 |
0.746 |
0 |
0 |
0 |
0.000 |
48 |
53 |
|
[NH4]C:512 |
1 |
1 |
117 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
13494 |
60.9 |
1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
49 |
54 |
|
[NH4]A:516 |
1 |
1 |
117 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
13303 |
60.7 |
1.2 |
0.733 |
0 |
0 |
0 |
0.000 |
50 |
55 |
|
[NH4]A:514 |
1 |
1 |
117 |
f |
A |
x,y,z |
1_555 |
7 |
6 |
13303 |
59.8 |
1.3 |
0.736 |
0 |
0 |
0 |
0.000 |
56 |
|
[NH4]C:508 |
1 |
1 |
117 |
f |
C |
x,y,z |
1_555 |
6 |
5 |
13494 |
59.0 |
1.3 |
0.745 |
0 |
0 |
0 |
0.000 |
Average: |
59.4 |
1.3 |
0.740 |
0 |
0 |
0 |
0.000 |
51 |
57 |
|
[NH4]D:506 |
1 |
1 |
117 |
f |
D |
x,y,z |
1_555 |
2 |
2 |
13734 |
58.6 |
1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
52 |
58 |
|
[EDO]A:517 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
13303 |
58.3 |
1.2 |
0.694 |
1 |
0 |
0 |
0.000 |
53 |
59 |
|
[EDO]A:505 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
13494 |
54.2 |
1.0 |
0.578 |
1 |
0 |
0 |
0.000 |
54 |
60 |
|
[NH4]C:510 |
1 |
1 |
117 |
f |
C |
x,y,z |
1_555 |
13 |
8 |
13494 |
52.1 |
1.1 |
0.760 |
0 |
0 |
0 |
0.000 |
55 |
61 |
|
C |
6 |
2 |
13494 |
◊ |
[MPD]B:504 |
-x+1/2,y-1/2,-z |
4_545 |
5 |
1 |
281 |
51.3 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.000 |
56 |
62 |
|
[GOL]D:501 |
5 |
1 |
223 |
◊ |
A |
-x,y,-z |
2_555 |
6 |
1 |
13303 |
48.0 |
-0.4 |
0.458 |
0 |
0 |
0 |
0.000 |
57 |
63 |
|
[EDO]D:503 |
4 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
13734 |
47.3 |
1.5 |
0.957 |
1 |
0 |
0 |
0.000 |
58 |
64 |
|
[NH4]D:507 |
1 |
1 |
117 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
13734 |
44.6 |
0.7 |
0.798 |
0 |
0 |
0 |
0.000 |
59 |
65 |
|
[NH4]D:507 |
1 |
1 |
117 |
◊ |
A |
-x,y,-z |
2_555 |
5 |
2 |
13303 |
42.1 |
1.1 |
0.917 |
0 |
0 |
0 |
0.000 |
60 |
66 |
|
[EDO]A:512 |
3 |
1 |
183 |
f |
[EDO]A:511 |
x,y,z |
1_555 |
3 |
1 |
183 |
39.7 |
1.5 |
1.000 |
1 |
0 |
0 |
0.000 |
61 |
67 |
|
[EDO]A:504 |
4 |
1 |
187 |
◊ |
A |
-x,y,-z+1 |
2_556 |
7 |
4 |
13303 |
38.9 |
0.9 |
0.659 |
0 |
0 |
0 |
0.000 |
62 |
68 |
|
[EDO]A:504 |
2 |
1 |
187 |
◊ |
[EDO]A:504 |
-x,y,-z+1 |
2_556 |
3 |
1 |
187 |
33.8 |
1.4 |
1.000 |
1 |
0 |
0 |
0.000 |
63 |
69 |
|
[GOL]D:501 |
3 |
1 |
223 |
f |
[EDO]A:511 |
x,y,z-1 |
1_554 |
2 |
1 |
183 |
32.2 |
1.2 |
0.799 |
0 |
0 |
0 |
0.000 |
64 |
70 |
|
C |
5 |
2 |
13494 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
6 |
3 |
13652 |
28.1 |
0.1 |
0.594 |
0 |
0 |
0 |
0.000 |
65 |
71 |
|
[GOL]D:501 |
3 |
1 |
223 |
f |
[EDO]A:512 |
x,y,z-1 |
1_554 |
4 |
1 |
183 |
27.4 |
0.9 |
0.799 |
0 |
0 |
0 |
0.000 |
66 |
72 |
|
[GOL]C:502 |
3 |
1 |
220 |
f |
[GOL]C:501 |
x,y,z |
1_555 |
4 |
1 |
219 |
26.2 |
-0.0 |
0.523 |
0 |
0 |
0 |
0.000 |
67 |
73 |
|
[EDO]A:506 |
1 |
1 |
185 |
f |
[GOL]A:502 |
x,y,z |
1_555 |
2 |
1 |
223 |
19.7 |
0.8 |
0.589 |
0 |
0 |
0 |
0.000 |
68 |
74 |
|
D |
3 |
1 |
13734 |
f |
[EDO]A:511 |
x,y,z-1 |
1_554 |
3 |
1 |
183 |
18.7 |
0.4 |
0.638 |
0 |
0 |
0 |
0.000 |
69 |
75 |
|
[NH4]C:511 |
1 |
1 |
117 |
f |
[NH4]C:510 |
x,y,z |
1_555 |
1 |
1 |
117 |
16.9 |
0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
70 |
76 |
|
[GOL]C:501 |
2 |
1 |
219 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
13652 |
9.4 |
-0.0 |
0.583 |
0 |
0 |
0 |
0.000 |
71 |
77 |
|
[NH4]A:516 |
1 |
1 |
117 |
f |
[EDO]A:507 |
x,y,z |
1_555 |
2 |
1 |
187 |
7.5 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
72 |
78 |
|
[GOL]D:501 |
1 |
1 |
223 |
◊ |
A |
x,y,z-1 |
1_554 |
1 |
1 |
13303 |
5.1 |
0.1 |
0.620 |
0 |
0 |
0 |
0.000 |
73 |
79 |
|
D |
1 |
1 |
13734 |
f |
[EDO]A:512 |
x,y,z-1 |
1_554 |
2 |
1 |
183 |
3.1 |
-0.0 |
0.589 |
0 |
0 |
0 |
0.000 |
74 |
80 |
|
[ACT]C:513 |
1 |
1 |
183 |
f |
[NH4]C:511 |
x,y,z |
1_555 |
1 |
1 |
117 |
3.0 |
0.1 |
0.707 |
0 |
0 |
0 |
0.000 |
75 |
81 |
|
[NH4]C:508 |
1 |
1 |
117 |
f |
[GOL]C:501 |
x,y,z |
1_555 |
1 |
1 |
219 |
2.3 |
-0.0 |
0.707 |
0 |
0 |
0 |
0.000 |
|